[
  {
    "molid": "mol4936",
    "smiles": "CCCCNc1ncnc2c1cnn2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNc1ncnc2c1cnn2C",
        "std_free_energy": -7.544613361358643,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCNc1ncnc2c1c[nH+]n2C",
        "std_free_energy": 0.04002102464437485,
        "relative_population": 0.13500202728476898
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCC[NH2+]c1ncnc2c1cnn2C",
        "std_free_energy": -0.48673444986343384,
        "relative_population": 0.22861634969019667
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCNc1[nH+]cnc2c1cnn2C",
        "std_free_energy": -0.8811618685722351,
        "relative_population": 0.3391602428490588
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCCNc1nc[nH+]c2c1cnn2C",
        "std_free_energy": -0.7491664290428162,
        "relative_population": 0.29722138017597566
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.2199998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.21999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]